3-[(2-methyl-4-phenylpyrimidin-5-yl)formamido]-N-phenylpropanamide

• ChemBase编号: 545500
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(c(nc(nc1)C)c1ccccc1)C(=O)NCCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CCNC(=O)c1cnc(nc1c1ccccc1)C
• InChI: InChI=1S/C21H20N4O2/c1-15-23-14-18(20(24-15)16-8-4-2-5-9-16)21(27)22-13-12-19(26)25-17-10-6-3-7-11-17/h2-11,14H,12-13H2,1H3,(H,22,27)(H,25,26)
• InChIKey: ZQSRAYVLUNEOEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methyl-4-phenylpyrimidin-5-yl)formamido]-N-phenylpropanamide
• IUPAC传统名: 3-[(2-methyl-4-phenylpyrimidin-5-yl)formamido]-N-phenylpropanamide
• 别名: N-(3-anilino-3-oxopropyl)-2-methyl-4-phenylpyrimidine-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.779482
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8170004
• LogD (pH = 7.4): 2.817164
• Log P: 2.817166
• 摩尔折射率: 105.1473 cm^3
• 极化性: 40.414932 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.46
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6